data_2239423 _cell_angle_alpha 90.000 _cell_angle_beta 108.277 _cell_angle_gamma 90.000 _cell_length_a 17.6432 _cell_length_b 8.9425 _cell_length_c 12.4776 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file gk2602Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1235 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 71.81 69.15 1.60 o 3 0 0 5280.35 5177.64 83.62 o 4 0 0 1034.19 1108.25 18.43 o 5 0 0 169.62 146.88 3.80 o 6 0 0 30.52 6.54 1.88 o 7 0 0 4168.75 4044.36 66.19 o 8 0 0 425.60 440.68 8.79 o 9 0 0 2693.80 2759.16 45.67 o 10 0 0 6635.69 6628.05 128.23 o 11 0 0 1079.60 1078.69 22.72 o 12 0 0 5747.03 5708.47 144.69 o 13 0 0 5123.00 4829.86 120.10 o 14 0 0 1630.11 1696.73 54.36 o 15 0 0 1143.11 1188.44 41.25 o 16 0 0 126.90 157.76 32.11 o 17 0 0 35.85 21.73 13.25 o 18 0 0 441.88 363.58 31.65 o 19 0 0 534.47 482.96 37.08 o 1 1 0 518.57 538.53 10.27 o 2 1 0 1289.41 1229.09 17.71 o 3 1 0 781.82 787.50 11.71 o 4 1 0 8868.72 8827.60 115.10 o 5 1 0 34.03 35.09 1.37 o 6 1 0 17751.76 17748.78 211.51 o 7 1 0 1610.49 1462.17 20.77 o 8 1 0 920.72 917.24 11.33 o 9 1 0 6098.79 5887.76 76.49 o 10 1 0 9.16 11.59 2.50 o 11 1 0 55.57 60.38 3.86 o 12 1 0 1582.98 1454.08 25.24 o 13 1 0 2154.72 2127.48 42.21 o 14 1 0 696.83 665.80 16.70 o 15 1 0 592.14 642.45 19.30 o 16 1 0 508.59 517.23 19.06 o 17 1 0 76.37 94.14 10.50 o 18 1 0 482.39 460.69 17.16 o 19 1 0 64.06 76.18 18.55 o 0 2 0 9261.17 8878.69 374.43 o 1 2 0 607.10 583.87 11.38 o 2 2 0 6874.86 7085.73 120.37 o 3 2 0 3058.76 3090.72 49.32 o 4 2 0 2679.09 2572.74 36.80 o 5 2 0 896.69 915.09 13.71 o 6 2 0 2.87 -0.70 1.59 o 7 2 0 906.20 831.77 12.68 o 8 2 0 613.04 608.16 9.12 o 9 2 0 100.36 88.51 3.53 o 10 2 0 776.45 739.81 12.28 o 11 2 0 1065.21 958.33 16.13 o 12 2 0 104.23 90.98 5.75 o 13 2 0 33.02 53.80 5.81 o 14 2 0 417.88 430.19 12.15 o 15 2 0 90.79 93.83 7.97 o 16 2 0 110.13 100.36 10.33 o 17 2 0 395.73 399.54 26.89 o 18 2 0 566.98 625.17 21.68 o 19 2 0 166.41 174.90 13.46 o 1 3 0 1366.23 1300.88 33.23 o 2 3 0 12516.51 12487.09 233.30 o 3 3 0 2624.44 2659.52 45.70 o 4 3 0 513.44 424.88 7.42 o 5 3 0 8270.15 8664.34 122.79 o 6 3 0 510.22 452.97 8.66 o 7 3 0 1503.60 1463.28 21.78 o 8 3 0 6735.33 6675.66 94.64 o 9 3 0 96.80 111.99 4.19 o 10 3 0 2118.18 2021.28 33.51 o 11 3 0 89.03 87.77 5.54 o 12 3 0 824.36 818.38 17.21 o 13 3 0 516.44 533.51 13.35 o 14 3 0 411.77 461.87 14.27 o 15 3 0 554.74 605.21 20.61 o 16 3 0 302.32 326.22 12.30 o 17 3 0 1177.76 1264.52 52.26 o 18 3 0 12.86 46.29 11.64 o 19 3 0 129.46 131.66 13.51 o 0 4 0 5135.79 5175.64 231.08 o 1 4 0 13930.20 13947.35 444.96 o 2 4 0 1312.50 1240.81 24.63 o 3 4 0 277.56 337.80 7.41 o 4 4 0 1904.42 1886.26 30.74 o 5 4 0 1.32 -1.56 2.32 o 6 4 0 111.00 105.98 4.25 o 7 4 0 314.61 314.22 6.95 o 8 4 0 1645.69 1639.94 27.57 o 9 4 0 647.22 585.24 11.02 o 10 4 0 312.51 337.35 8.00 o 11 4 0 2429.69 2396.26 39.57 o 12 4 0 842.65 839.37 16.38 o 13 4 0 1190.77 1207.91 23.92 o 14 4 0 1664.03 1713.87 32.22 o 15 4 0 52.38 33.81 7.18 o 16 4 0 156.79 229.82 11.41 o 17 4 0 24.66 34.11 11.69 o 18 4 0 23.07 35.50 12.47 o 1 5 0 230.47 230.04 7.88 o 2 5 0 4548.84 4635.25 100.78 o 3 5 0 758.60 845.62 24.96 o 4 5 0 355.73 433.24 11.06 o 5 5 0 1038.87 976.47 16.91 o 6 5 0 86.05 63.40 3.32 o 7 5 0 380.07 367.49 9.11 o 8 5 0 467.63 505.87 10.60 o 9 5 0 4.47 4.76 3.88 o 10 5 0 682.43 698.64 14.12 o 11 5 0 24.67 31.31 6.09 o 12 5 0 0.86 -4.28 5.69 o 13 5 0 2.37 2.80 6.04 o 14 5 0 139.04 145.10 8.32 o 15 5 0 828.29 898.75 25.75 o 16 5 0 3.00 7.92 11.45 o 17 5 0 14.05 2.67 12.09 o 0 6 0 200.39 216.83 11.46 o 1 6 0 263.58 272.42 9.39 o 2 6 0 5.60 8.30 5.48 o 3 6 0 1540.64 1567.49 37.11 o 4 6 0 771.78 796.08 20.32 o 5 6 0 35.90 38.22 4.08 o 6 6 0 220.92 272.66 16.96 o 7 6 0 504.40 524.59 15.83 o 8 6 0 199.73 198.84 7.70 o 9 6 0 51.11 50.99 8.56 o 10 6 0 18.01 28.37 6.29 o 11 6 0 1.48 -6.27 6.97 o 12 6 0 351.54 377.70 14.08 o 13 6 0 23.61 11.10 11.67 o 14 6 0 38.48 51.45 16.44 o 15 6 0 345.77 387.06 20.88 o 16 6 0 250.36 252.97 17.38 o 1 7 0 400.24 418.12 20.46 o 2 7 0 198.57 190.47 14.92 o 3 7 0 3167.13 3117.10 79.87 o 4 7 0 127.64 145.38 12.10 o 5 7 0 114.57 106.08 16.73 o 6 7 0 142.70 154.54 13.01 o 7 7 0 382.01 372.38 13.71 o 8 7 0 13.65 1.69 5.56 o 9 7 0 383.25 371.57 19.31 o 10 7 0 3.62 7.99 11.04 o 11 7 0 8.72 -1.05 11.70 o 12 7 0 0.48 -0.66 14.55 o 13 7 0 42.53 26.65 12.23 o 14 7 0 86.32 126.39 14.24 o 0 8 0 555.75 586.97 37.08 o 1 8 0 481.91 403.03 22.38 o 2 8 0 458.54 481.23 24.42 o 3 8 0 40.74 12.61 12.10 o 4 8 0 0.40 -1.51 13.57 o 5 8 0 11.79 -0.78 12.66 o 6 8 0 142.47 119.38 13.90 o 7 8 0 94.31 96.03 13.47 o 8 8 0 3.81 -21.71 20.80 o 9 8 0 0.78 5.61 11.88 o 10 8 0 273.42 282.12 18.47 o 11 8 0 54.79 70.74 14.05 o 12 8 0 358.33 368.92 21.72 o 13 8 0 32.34 34.85 15.56 o 1 9 0 721.98 787.75 47.93 o 2 9 0 46.82 47.03 14.29 o 3 9 0 140.02 130.33 15.66 o 4 9 0 11.88 13.38 13.65 o 5 9 0 221.62 194.78 17.51 o 6 9 0 75.17 94.81 20.35 o 7 9 0 76.43 44.32 23.51 o 8 9 0 40.41 47.93 24.42 o 9 9 0 2.83 -17.18 23.51 o 10 9 0 27.01 15.38 25.32 o 0 10 0 4.09 -1.81 22.61 o 1 10 0 59.61 70.27 23.51 o 2 10 0 87.58 55.19 16.59 o 3 10 0 0.54 17.87 15.95 o 4 10 0 164.32 142.33 18.51 o 5 10 0 11.39 33.46 25.32 o 6 10 0 118.89 102.20 27.13 o -20 1 1 186.90 199.78 16.81 o -19 1 1 297.31 305.12 17.54 o -18 1 1 824.81 839.87 28.35 o -17 1 1 179.83 203.66 14.19 o -16 1 1 753.10 784.20 20.63 o -15 1 1 160.65 166.51 8.04 o -14 1 1 156.46 151.14 7.35 o -13 1 1 63.83 80.70 8.45 o -12 1 1 527.37 470.56 10.66 o -11 1 1 740.49 669.00 12.23 o -10 1 1 2489.29 2336.94 32.51 o -9 1 1 2601.87 2578.97 31.11 o -8 1 1 6699.79 6385.05 78.97 o -7 1 1 3276.12 3169.65 39.55 o -6 1 1 2791.70 2724.58 35.53 o -5 1 1 1659.95 1626.95 21.33 o -4 1 1 10957.74 11043.71 155.82 o -3 1 1 43.01 39.38 1.29 o -2 1 1 610.99 576.98 9.56 o -1 1 1 1744.35 1857.34 32.43 o 0 1 1 8702.04 9111.03 135.54 o 1 1 1 20.59 25.11 1.21 o 2 1 1 11148.84 10934.16 175.18 o 3 1 1 2715.66 2741.36 44.68 o 4 1 1 10159.19 10271.67 132.57 o 5 1 1 5657.47 5620.77 73.51 o 6 1 1 3414.39 3291.22 41.84 o 7 1 1 2642.99 2589.80 38.95 o 8 1 1 2742.33 2678.42 41.66 o 9 1 1 6.61 13.68 2.43 o 10 1 1 89.36 92.43 3.77 o 11 1 1 28.17 28.56 3.51 o 12 1 1 2064.23 2083.39 32.50 o 13 1 1 166.77 151.42 6.87 o 14 1 1 883.93 876.83 18.57 o 15 1 1 633.62 632.50 19.20 o 16 1 1 518.05 493.44 21.78 o 17 1 1 165.76 153.51 14.19 o 18 1 1 987.77 981.30 56.07 o 19 1 1 108.02 110.46 19.83 o -19 2 1 25.54 21.97 11.18 o -18 2 1 137.97 167.11 12.51 o -17 2 1 179.52 186.95 12.05 o -16 2 1 990.17 990.96 30.46 o -15 2 1 755.47 774.60 19.48 o -14 2 1 3007.94 2862.52 51.95 o -13 2 1 2404.96 2360.87 42.65 o -12 2 1 2373.11 2339.87 36.81 o -11 2 1 1139.58 1128.95 18.73 o -10 2 1 990.90 900.90 15.25 o -9 2 1 23.79 21.02 2.65 o -8 2 1 0.72 1.45 2.08 o -7 2 1 3276.43 3659.32 50.22 o -6 2 1 893.46 833.82 12.72 o -5 2 1 5443.52 5559.50 89.37 o -4 2 1 2860.28 2799.62 49.13 o -3 2 1 6302.68 6285.17 108.74 o -2 2 1 68629.73 64640.24 1031.15 o -1 2 1 47074.78 44714.61 864.25 o 0 2 1 824.48 811.61 18.21 o 1 2 1 2495.41 2510.97 40.06 o 2 2 1 357.74 329.73 7.25 o 3 2 1 1630.05 1583.46 24.17 o 4 2 1 44.88 41.71 1.72 o 5 2 1 68.74 63.00 2.25 o 6 2 1 2184.22 2276.70 33.09 o 7 2 1 256.47 242.27 5.66 o 8 2 1 6099.89 6234.94 101.46 o 9 2 1 1437.04 1421.75 21.28 o 10 2 1 4946.40 4748.92 75.89 o 11 2 1 3468.03 3285.72 53.14 o 12 2 1 5573.86 5486.90 93.83 o 13 2 1 1325.86 1380.93 26.20 o 14 2 1 7.76 12.73 5.97 o 15 2 1 114.81 99.72 8.32 o 16 2 1 404.16 385.65 15.37 o 17 2 1 179.84 201.50 12.78 o 18 2 1 192.90 237.03 16.50 o 19 2 1 95.51 93.26 20.14 o -19 3 1 421.50 468.79 21.58 o -18 3 1 29.31 53.43 11.65 o -17 3 1 373.66 400.56 16.37 o -16 3 1 343.12 365.91 18.94 o -15 3 1 562.03 586.87 15.04 o -14 3 1 144.64 139.02 6.39 o -13 3 1 50.58 45.26 5.03 o -12 3 1 130.85 119.25 4.99 o -11 3 1 321.01 346.46 7.81 o -10 3 1 1347.33 1320.77 21.29 o -9 3 1 171.79 162.67 4.56 o -8 3 1 1807.65 1848.75 25.76 o -7 3 1 503.26 456.65 7.95 o -6 3 1 1107.54 1024.90 16.36 o -5 3 1 2796.41 3111.43 47.02 o -4 3 1 94.87 135.40 3.83 o -3 3 1 3372.29 3604.14 61.74 o -2 3 1 3758.35 3824.16 65.36 o -1 3 1 1848.56 1973.11 37.64 o 0 3 1 1566.46 1564.60 37.58 o 1 3 1 730.29 814.23 22.00 o 2 3 1 3654.21 3551.91 60.70 o 3 3 1 20.60 25.18 1.86 o 4 3 1 4774.28 4852.93 77.40 o 5 3 1 1431.78 1404.46 21.78 o 6 3 1 386.08 354.66 7.06 o 7 3 1 1797.85 1901.24 29.41 o 8 3 1 1712.42 1694.30 26.62 o 9 3 1 33.33 35.01 4.33 o 10 3 1 225.43 242.71 7.37 o 11 3 1 0.67 4.98 4.63 o 12 3 1 1431.99 1443.26 27.11 o 13 3 1 925.35 901.38 18.94 o 14 3 1 5.96 6.32 6.25 o 15 3 1 128.59 146.13 8.25 o 16 3 1 16.33 13.28 8.57 o 17 3 1 164.97 185.25 13.15 o 18 3 1 457.92 458.76 18.86 o -18 4 1 67.15 77.28 12.64 o -17 4 1 77.92 120.72 12.38 o -16 4 1 4.01 10.81 10.59 o -15 4 1 114.77 114.62 8.00 o -14 4 1 473.42 465.13 14.49 o -13 4 1 59.22 52.56 5.81 o -12 4 1 165.30 148.16 6.38 o -11 4 1 59.66 67.95 4.05 o -10 4 1 7.01 5.79 3.56 o -9 4 1 109.46 118.76 5.02 o -8 4 1 27.36 35.50 2.79 o -7 4 1 781.73 859.01 14.24 o -6 4 1 689.32 771.17 12.88 o -5 4 1 216.50 203.64 5.47 o -4 4 1 19.43 16.31 2.58 o -3 4 1 1584.19 1704.10 29.72 o -2 4 1 574.07 688.75 16.22 o -1 4 1 32.64 38.69 5.80 o 0 4 1 268.03 269.24 9.15 o 1 4 1 3806.51 3964.13 84.33 o 2 4 1 567.93 637.60 14.99 o 3 4 1 228.21 271.47 6.59 o 4 4 1 245.93 312.76 6.69 o 5 4 1 228.52 277.36 6.55 o 6 4 1 0.18 2.91 2.50 o 7 4 1 16.51 10.44 2.88 o 8 4 1 58.80 58.69 3.90 o 9 4 1 0.76 3.30 3.56 o 10 4 1 996.12 990.15 18.00 o 11 4 1 16.59 20.35 5.19 o 12 4 1 51.22 54.10 5.98 o 13 4 1 29.87 32.03 6.25 o 14 4 1 88.17 97.53 7.44 o 15 4 1 100.00 100.63 8.07 o 16 4 1 2.32 14.91 9.12 o 17 4 1 127.80 145.53 13.58 o -17 5 1 399.04 434.61 17.74 o -16 5 1 6.78 -1.51 10.90 o -15 5 1 38.64 44.87 8.30 o -14 5 1 7.77 10.48 7.07 o -13 5 1 30.35 16.29 8.76 o -12 5 1 59.88 50.08 5.99 o -11 5 1 409.51 397.08 10.34 o -10 5 1 152.69 159.26 5.72 o -9 5 1 1221.72 1218.43 19.96 o -8 5 1 237.63 240.73 6.20 o -7 5 1 1076.73 1140.85 19.69 o -6 5 1 333.43 313.22 7.50 o -5 5 1 1293.90 1288.60 23.37 o -4 5 1 3386.83 3517.63 66.78 o -3 5 1 297.11 298.99 9.44 o -2 5 1 1812.10 1893.98 48.90 o -1 5 1 789.21 793.84 22.27 o 0 5 1 4.83 4.84 4.26 o 1 5 1 1918.49 1922.97 49.24 o 2 5 1 34.68 24.71 3.32 o 3 5 1 2687.75 2858.17 55.40 o 4 5 1 148.94 126.78 4.49 o 5 5 1 406.23 395.67 11.52 o 6 5 1 1938.74 2012.08 39.65 o 7 5 1 236.31 232.94 6.66 o 8 5 1 77.90 77.52 5.47 o 9 5 1 875.89 858.62 17.31 o 10 5 1 3.71 5.56 6.29 o 11 5 1 559.91 532.37 13.21 o 12 5 1 167.38 177.37 8.63 o 13 5 1 163.96 171.38 9.73 o 14 5 1 693.68 739.18 19.75 o 15 5 1 429.76 449.71 17.25 o 16 5 1 82.32 107.11 12.81 o 17 5 1 50.16 65.65 13.19 o -16 6 1 6.81 36.26 14.08 o -15 6 1 525.96 567.80 42.17 o -14 6 1 200.99 240.24 15.12 o -13 6 1 146.32 156.63 12.61 o -12 6 1 104.53 103.00 7.62 o -11 6 1 490.29 502.83 17.06 o -10 6 1 15.86 15.72 5.20 o -9 6 1 305.93 295.79 10.41 o -8 6 1 6.54 -1.97 4.58 o -7 6 1 149.99 135.46 6.31 o -6 6 1 0.86 -7.15 8.59 o -5 6 1 28.44 38.10 5.00 o -4 6 1 680.70 692.77 17.73 o -3 6 1 1797.63 1843.00 48.38 o -2 6 1 1021.00 1022.60 28.54 o -1 6 1 137.20 150.26 7.85 o 0 6 1 2250.24 2253.77 57.95 o 1 6 1 32.41 41.19 4.72 o 2 6 1 10.08 18.30 4.45 o 3 6 1 385.42 395.26 16.01 o 4 6 1 13.53 6.78 4.84 o 5 6 1 107.20 115.85 5.27 o 6 6 1 101.23 100.21 5.10 o 7 6 1 1140.38 1116.58 29.31 o 8 6 1 29.66 24.01 5.00 o 9 6 1 239.59 267.35 10.22 o 10 6 1 771.56 767.76 20.50 o 11 6 1 524.23 547.62 17.56 o 12 6 1 145.80 184.44 11.24 o 13 6 1 4.42 9.93 11.17 o 14 6 1 0.74 -15.98 11.84 o 15 6 1 97.67 123.05 14.87 o -15 7 1 7.51 4.04 13.31 o -14 7 1 0.37 -9.88 11.94 o -13 7 1 1.60 4.64 11.39 o -12 7 1 24.90 44.57 12.71 o -11 7 1 31.97 39.55 11.88 o -10 7 1 62.90 53.01 9.39 o -9 7 1 51.98 45.03 18.07 o -8 7 1 123.10 110.52 7.16 o -7 7 1 243.84 229.26 9.20 o -6 7 1 371.75 347.64 13.95 o -5 7 1 52.56 65.52 11.18 o -4 7 1 51.42 60.89 11.18 o -3 7 1 2228.41 2155.31 68.43 o -2 7 1 2.60 5.56 6.58 o -1 7 1 971.83 943.62 27.48 o 0 7 1 29.63 31.00 6.56 o 1 7 1 36.28 32.26 6.64 o 2 7 1 85.76 76.46 7.56 o 3 7 1 223.63 226.31 13.65 o 4 7 1 603.17 582.35 24.47 o 5 7 1 345.79 280.66 15.43 o 6 7 1 202.08 155.00 12.36 o 7 7 1 72.20 71.46 6.49 o 8 7 1 0.54 -1.87 9.70 o 9 7 1 441.63 401.20 20.35 o 10 7 1 21.46 10.50 10.32 o 11 7 1 34.72 44.07 11.04 o 12 7 1 61.66 49.85 11.96 o 13 7 1 214.17 215.56 17.77 o 14 7 1 402.17 430.44 20.13 o -13 8 1 227.01 238.09 19.12 o -12 8 1 172.79 172.81 16.71 o -11 8 1 26.37 26.06 12.87 o -10 8 1 20.51 5.25 17.18 o -9 8 1 75.66 71.16 12.19 o -8 8 1 124.54 119.77 10.71 o -7 8 1 12.25 4.61 12.60 o -6 8 1 1.24 -13.52 11.71 o -5 8 1 35.31 28.52 12.46 o -4 8 1 39.50 37.53 12.15 o -3 8 1 1.17 4.07 11.51 o -2 8 1 4.94 -1.34 15.38 o -1 8 1 387.36 390.62 20.99 o 0 8 1 107.15 117.73 14.92 o 1 8 1 6.16 -12.61 10.82 o 2 8 1 203.52 187.56 14.67 o 3 8 1 160.11 118.87 13.65 o 4 8 1 30.16 30.20 11.95 o 5 8 1 2.50 -5.28 11.04 o 6 8 1 7.79 0.90 19.90 o 7 8 1 9.89 17.18 20.80 o 8 8 1 121.74 96.77 23.51 o 9 8 1 631.38 627.67 37.08 o 10 8 1 210.06 223.52 17.82 o 11 8 1 108.55 125.65 16.30 o 12 8 1 8.46 -10.87 18.09 o -10 9 1 55.53 35.27 25.32 o -9 9 1 22.16 8.14 24.42 o -8 9 1 1.24 12.66 23.51 o -7 9 1 2.64 -0.37 14.94 o -6 9 1 22.80 27.07 21.25 o -5 9 1 303.83 245.74 18.86 o -4 9 1 598.43 562.00 28.78 o -3 9 1 107.61 118.44 15.66 o -2 9 1 98.37 64.75 14.38 o -1 9 1 14.48 -4.52 13.38 o 0 9 1 1.35 -10.42 13.38 o 1 9 1 44.84 42.18 13.90 o 2 9 1 71.10 59.18 14.12 o 3 9 1 21.25 40.62 14.02 o 4 9 1 257.15 245.48 38.89 o 5 9 1 174.08 156.46 26.23 o 6 9 1 70.21 20.80 23.51 o 7 9 1 69.59 56.98 25.32 o 8 9 1 77.54 109.43 26.23 o 9 9 1 88.98 69.64 27.13 o 10 9 1 24.62 21.71 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